MMsINC Database Search


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MMsINC code: MMs00768891

Type: Ionized
Formula: C₁₆H₁₇INO₃-

SMILES:

Ic1ccc(NC(=O)C2CC(C)=C(CC2C(=O)[O-])C)cc1

InChI:

InChI=1/C16H18INO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7177 kcal/mol

Physical Properties
Molecular Weight: 398.22 g/mol	logS: -3.42704	SlogP: 2.3422	Reactive groups: 0

Topological Properties
Globularity: 0.143426	Sterimol/B1: 2.63399	Sterimol/B2: 3.18706	Sterimol/B3: 4.99505
Sterimol/B4: 7.34687	Sterimol/L: 15.7368

Surface and Volume Properties
Accessible surface: 539.453	Positive charged surface: 268.027	Negative charged surface: 271.426	Volume: 297.875
Hydrophobic surface: 450.923	Hydrophilic surface: 88.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00768890
CHEMBRIDGE-ZINC04371572